4-(15N)nitrophenol

• ChemBase ID: 175268
• Molecular Formular: C6H5NO3
• Molecular Mass: 140.1022089
• Monoisotopic Mass: 140.02397792
• SMILES: c1c(ccc(c1)[15N+](=O)[O-])O
• Canonical SMILES: Oc1ccc(cc1)[15N+](=O)[O-]
• InChI: InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H/i7+1
• InChIKey: BTJIUGUIPKRLHP-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(^1^5N)nitrophenol
• IUPAC Traditional name: 4-(^1^5N)nitrophenol
• Synonyms: p-Nitrophenol-15N; 1-Hydroxy-4-nitrobenzene-15N; 4-Hydroxy-1-nitrobenzene-15N; 4-Hydroxynitrobenzene-15N; NSC 1317-15N; Niphen-15N; p-Hydroxynitrobenzene-15N; 4-Nitrophenol-15N

Database IDs

• CAS Number: 103427-15-2
• PubChem SID: 164231178
• PubChem CID: 15554731

CALCULATED PROPERTIES

• Acid pKa: 7.0354104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5972804
• LogD (pH = 7.4): 1.0964775
• Log P: 1.6096647
• Molar Refractivity: 35.3636 cm^3
• Polarizability: 12.857846 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N496947

Labelled 4-Nitrophenol (N496945). Used in the manufacturing of pharmaceuticals, fungicides, dyes.